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dc.contributor.authorAgarwal, Jay
dc.description.abstractCombustion processes are a major contributor of pollutants in the atmosphere; they emit particles of soot, and greenhouse gases like carbon dioxide and nitrogen oxides. Reducing the environmental impact of combustion is central to protecting the environment and mitigating unwanted climate change. Many solutions have been proposed, including increasing the efficiency of combustion to reduce soot formation or lowering the combustion temperature to avoid forming nitrogen oxides. Additionally, the conversion or sequestration of CO2 has been suggested. In each case, fundamental research is required to identify suitable conditions and materials. Herein, we present research that contributes to the understanding of elementary combustion processes and the conversion of CO2. In the first part, mechanisms of rhenium-mediated CO2 conversion to CO are reported. The second part presents data for two key combustion intermediates: the reaction energies for vinyl radical + molecular hydrogen and the infrared signature of methyl peroxy radical.
dc.subjectcarbon dioxide conversion
dc.subjectrhenium catalysts
dc.subjectdensity functional theory
dc.subjectsoot formation
dc.subjectcoupled cluster theory
dc.subjectvibrational perturbation theory
dc.subjectalkyl peroxy radicals
dc.titleComputational studies of environmentally-related topics
dc.title.alternativepart I. elucidating mechanisms of rhenium-mediated carbon dioxide conversion : part II. investigating vinyl radical and methyl peroxy radical combustion intermediates
dc.description.advisorHenry F. Schaefer, III
dc.description.committeeHenry F. Schaefer, III
dc.description.committeeJohn L. Stickney
dc.description.committeeGeoffrey D. Smith

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